methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate

C31H26F2N2O5 — CID 85470553

IUPACmethyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)OC)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12
InChIInChI=1S/C31H26F2N2O5/c1-34-30(38)27-23-12-21(18-5-8-24(33)22(9-18)29(37)35-31-13-16(14-31)15-31)19(11-26(36)39-2)10-25(23)40-28(27)17-3-6-20(32)7-4-17/h3-10,12,16H,11,13-15H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyWOIONKQGPCOXAH-UHFFFAOYSA-N
MW544.55 g/mol
LogP5.40
Rot. Bonds7

About methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate

methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate (PubChem CID 85470553) has the molecular formula C31H26F2N2O5 and a molecular weight of 544.55 g/mol. Its IUPAC name is methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate
PubChem CID85470553
Molecular FormulaC31H26F2N2O5
Molecular Weight544.55 g/mol
Exact Mass544.18
IUPAC Namemethyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)OC)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12
InChIInChI=1S/C31H26F2N2O5/c1-34-30(38)27-23-12-21(18-5-8-24(33)22(9-18)29(37)35-31-13-16(14-31)15-31)19(11-26(36)39-2)10-25(23)40-28(27)17-3-6-20(32)7-4-17/h3-10,12,16H,11,13-15H2,1-2H3,(H,34,38)(H,35,37)
InChIKeyWOIONKQGPCOXAH-UHFFFAOYSA-N
XLogP5.40
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate?
The IUPAC name of methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate (CID 85470553) is methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate.
What is the SMILES notation for methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate?
The canonical SMILES for methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CC(=O)OC)c(-c3ccc(F)c(C(=O)NC45CC(C4)C5)c3)cc12.
What is the InChIKey of methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate?
The InChIKey is WOIONKQGPCOXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N2O5/c1-34-30(38)27-23-12-21(18-5-8-24(33)22(9-18)29(37)35-31-13-16(14-31)15-31)19(11-26(36)39-2)10-25(23)40-28(27)17-3-6-20(32)7-4-17/h3-10,12,16H,11,13-15H2,1-2H3,(H,34,38)(H,35,37).
What are the key properties of methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate?
methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate has a molecular weight of 544.55 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-fluorophenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]acetate is sourced from PubChem (CID 85470553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).